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ASINEX-ZINC02948679

 MMsINC code: MMs00281765
Type: Neutral
Formula: C18H18N2O6
SMILES:   o1cccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C18H18N2O6/c1-11(18(23)24)19-16(21)14(20-17(22)15-4-3-9-26-15)10-12-5-7-13(25-2)8-6-12/h3-11H,1-2H3,(H,19,21)(H,20,22)(H,23,24)/b14-10-/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.35 g/mol  logS: -4.16785  SlogP: 1.6484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547456  Sterimol/B1: 2.02515  Sterimol/B2: 4.22759  Sterimol/B3: 4.53879
  Sterimol/B4: 8.21119  Sterimol/L: 16.9908 
 
 Surface and Volume Properties
  Accessible surface: 610.469  Positive charged surface: 354.516  Negative charged surface: 255.953  Volume: 324.375
  Hydrophobic surface: 424.722  Hydrophilic surface: 185.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00281766
ASINEX-ZINC02948679